LAMMPS (29 Jun 2012)
# AIREBO polyethelene benchmark

units		    metal
atom_style	    atomic

read_data	    data.airebo
  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
  1 by 1 by 1 MPI processor grid
  60 atoms

replicate	    17 16 2
  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
  1 by 1 by 1 MPI processor grid
  32640 atoms

neighbor	    0.5 bin
neigh_modify	    delay 5 every 1

pair_style	    airebo 3.0 1 1
pair_coeff	    * * CH.airebo C H

velocity	    all create 300.0 761341

fix		    1 all nve
timestep	    0.0005

thermo		    10
run		    100
Memory usage per processor = 105.507 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300    -139299.7            0   -138034.03    8830.3329 
      10    143.00954   -138633.58            0   -138030.23    32329.276 
      20    219.32814   -138956.58            0   -138031.25   -3487.5421 
      30    120.47567   -138535.14            0   -138026.86    11367.446 
      40    158.54609    -138696.2            0   -138027.31    13272.949 
      50    92.336357   -138415.63            0   -138026.07    23805.366 
      60    182.26046   -138797.42            0   -138028.48    33008.508 
      70    153.25324   -138676.08            0   -138029.52    3951.7505 
      80    173.39519   -138762.84            0    -138031.3    20742.112 
      90    193.98121   -138849.35            0   -138030.96   -10033.519 
     100    193.18028   -138846.08            0   -138031.07    31990.015 
Loop time of 106.235 on 1 procs for 100 steps with 32640 atoms

Pair  time (%) = 97.6504 (91.919)
Neigh time (%) = 8.44267 (7.94714)
Comm  time (%) = 0.0546622 (0.0514539)
Outpt time (%) = 0.00114608 (0.00107881)
Other time (%) = 0.0864127 (0.0813409)

Nlocal:    32640 ave 32640 max 32640 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    48220 ave 48220 max 48220 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.22341e+07 ave 2.22341e+07 max 2.22341e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 22234140
Ave neighs/atom = 681.193
Neighbor list builds = 8
Dangerous builds = 0
